Priyesh Vijayan

Addressing Sparse-Rewards in RL with Scalable Hierarchical Novel Eigen Options

Temporally extended exploration via graph Laplacian-based options is a promising approach to sparse-reward reinforcement learning (RL), but … (see more)existing methods either do not explicitly target novelty or fail to scale to pixel-based domains under function approximation. Novel Exploration via Orthogonality (NEO) addresses the first issue by constructing options that navigate from highly visited regions toward less visited ones, yet prior results were limited to settings where exact eigenvectors can be computed. We present a scalable extension of NEO to pixel-based domains, built on three contributions. First, we use a novelty-weighted continuous Laplacian graph-drawing objective, which enables RL with continuous observations. Second, we embed the resulting eigen-potential options within a hierarchical reinforcement learning framework, enabling coherent temporally extended behavior. Third, we observe that learned eigen-potential rewards are directional but locally unreliable under online approximation; we therefore augment each option reward with a novelty bonus, a novel design idea that proves essential for stabilizing option learning while preserving novelty-directed exploration. Together, these contributions yield stronger and more persistent exploration, enabling longer option rollouts and better access to hard-to-reach novel states. Empirically, our method significantly outperforms both the prior scalable Laplacian-option baseline and a direct extension of NEO on sparse-reward benchmarks under a fixed budget. On Montezuma's Revenge, our best variant achieves approximately 1.8x higher return than both baselines. On Venture, both baselines yield returns near zero, whereas our method achieves a return of 1135. Across seven hard ProcGen games, our method achieves approximately 3.5x and 5.6x higher aggregate normalized return than the two baselines, respectively.

2026-07-20

RLBRew @ Reinforcement Learning Conference (published)

openreview.net

Revisiting Laplacian Representations for Value Function Approximation in Deep RL

Priyesh Vijayan

Padideh Nouri

Rishav

A. Chandar

Yash Chandak

Mathieu Reymond

S Ebrahimi Kahou

Doina Precup

Proto-value functions (PVFs) introduced Laplacian embeddings as an effective feature basis for value-function approximation; however, their … (see more)utility remained limited to small, fully known state spaces. Recent work has scaled Laplacian embeddings to high-dimensional inputs, using them for reward shaping and option discovery in goal-directed tasks, yet only as auxiliary signals, rather than directly using them as features for value functions. In this paper, we learn Laplacian eigenvectors online and employ them as features for Q-learning in 23 Atari games. We empirically demonstrate that these online–learned embeddings substantially improve model-free RL in large, high-dimensional domains. We demonstrate that enriching state representations with action embeddings yields additional gains under both behavior-policy and uniform-random policies. Additionally, we introduce the Fusion architecture, which augments the representation with useful inductive bias at the embedding level. To assess the usefulness of each embedding used in the Fusion architecture, we use Shapley values analysis.

2025-06-21

rl-conference.cc/RLC/2025/Workshop/IBRL (published)

openreview.net

Generative Active Learning for the Search of Small-Molecule Protein Binders

Maksym Korablyov

Cheng-Hao Liu

Moksh Jain

Almer Van Der Sloot

Éric Jolicoeur

Edward Ruediger

Andrei Nica

Emmanuel Bengio

Kostiantyn Lapchevskyi

Daniel St-Cyr

Doris Alexandra Schuetz

Victor Ion Butoi

Saikrishna Gottipati

Prateek Gupta

Ladislav Rampasek … (see 14 more)

Sasikanth Avancha

Pierre-Luc Bacon

William Hamilton

Brooks Paige

Sanchit Misra

Stanislaw Jastrzebski

Bharat Kaul

Doina Precup

José Miguel Hernández-Lobato

Marwin Segler

Michael Bronstein

Anne Marinier

Mike Tyers

Yoshua Bengio

Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exh… (see more)ibit a property of interest remains a significant challenge. We introduce LambdaZero, a generative active learning approach to search for synthesizable molecules. Powered by deep reinforcement learning, LambdaZero learns to search over the vast space of molecules to discover candidates with a desired property. We apply LambdaZero with molecular docking to design novel small molecules that inhibit the enzyme soluble Epoxide Hydrolase 2 (sEH), while enforcing constraints on synthesizability and drug-likeliness. LambdaZero provides an exponential speedup in terms of the number of calls to the expensive molecular docking oracle, and LambdaZero de novo designed molecules reach docking scores that would otherwise require the virtual screening of a hundred billion molecules. Importantly, LambdaZero discovers novel scaffolds of synthesizable, drug-like inhibitors for sEH. In in vitro experimental validation, a series of ligands from a generated quinazoline-based scaffold were synthesized, and the lead inhibitor N-(4,6-di(pyrrolidin-1-yl)quinazolin-2-yl)-N-methylbenzamide (UM0152893) displayed sub-micromolar enzyme inhibition of sEH.

2023-12-31

arXiv (preprint)

doi.org

arxiv.org

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Priyesh Vijayan

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Priyesh Vijayan

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